SID124894495

ID: ALA3392559

PubChem CID: 16446498

Max Phase: Preclinical

Molecular Formula: C20H17ClFN3O3S

Molecular Weight: 433.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccccc3F)ncc2Cl)cc1C

Standard InChI:  InChI=1S/C20H17ClFN3O3S/c1-12-7-8-15(9-13(12)2)24-19(26)18-16(21)10-23-20(25-18)29(27,28)11-14-5-3-4-6-17(14)22/h3-10H,11H2,1-2H3,(H,24,26)

Standard InChI Key:  RIIPSXOVPHSHNW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 31  0  0  1  0  0  0  0  0999 V2000
    0.5746   -1.2651    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    1.5929    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4620    3.7364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    1.1804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5100    2.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0496   -1.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    0.1639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    0.8784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871   -0.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    2.3074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5745    0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    3.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    3.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0497   -4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    3.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -3.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995    4.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622   -4.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0
  2  4  2  0
  2  5  2  0
  2 10  1  0
  2 13  1  0
  3 17  1  0
  6 14  2  0
  7 10  2  0
  7 11  1  0
  8 10  1  0
  8 16  2  0
  9 14  1  0
  9 18  1  0
 11 12  2  0
 11 14  1  0
 12 16  1  0
 13 15  1  0
 15 17  2  0
 15 19  1  0
 17 21  1  0
 18 20  2  0
 18 23  1  0
 19 25  2  0
 20 22  1  0
 21 27  2  0
 22 24  2  0
 22 28  1  0
 23 26  2  0
 24 26  1  0
 24 29  1  0
 25 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3392559

   5-Chloro-N-(3,4-dimethylphenyl)-2-[(2-fluorophenyl)methanesulfonyl]pyrimidine-4-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 433.89

Molecular Weight (Monoisotopic): 433.0663

AlogP: 4.11

#Rotatable Bonds: 5

Polar Surface Area: 89.02

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: ┄

CX LogP: 4.70

CX LogD: 4.70

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -2.34

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays